============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 5 1.000 11.991 30.993 62.869 -99.200 -91.000 TYR 6 0.840 15.627 32.763 70.918 -99.200 -91.000 PHE 11 1.000 17.991 37.944 70.828 -99.200 -91.000 HIS 14 0.900 9.051 26.193 72.358 -99.200 -91.000 TYR 16 0.840 11.575 24.386 64.881 -99.200 -91.000 TYR 28 0.840 7.891 22.378 63.673 -99.200 -91.000 PHE 29 1.000 7.948 29.640 65.388 -99.200 -91.000 TRP 42 1.040 17.630 31.919 57.205 -99.200 -91.000 TRP6 42 1.020 16.667 29.769 57.276 -99.200 -91.000 TYR 45 0.840 7.480 33.466 52.538 -99.200 -91.000 TYR 50 0.840 7.283 28.232 51.646 -99.200 -91.000 HIS 53 0.900 2.116 42.183 55.952 -99.200 -91.000 TYR 55 0.840 7.595 40.218 57.911 -99.200 -91.000 PHE 56 1.000 17.417 39.431 52.457 -99.200 -91.000 TYR 62 0.840 17.407 40.254 62.572 -99.200 -91.000 TYR 65 0.840 6.205 43.051 66.172 -99.200 -91.000 TRP 68 1.040 10.935 40.396 61.709 -99.200 -91.000 TRP6 68 1.020 11.465 39.503 63.826 -99.200 -91.000 PHE 71 1.000 0.109 44.128 59.719 -99.200 -91.000 HIS 84 0.900 23.717 33.265 40.867 -99.200 -91.000 PHE 88 1.000 22.956 37.612 42.904 -99.200 -91.000 TYR 93 0.840 10.172 42.224 29.640 -99.200 -91.000 PHE 98 1.000 8.338 37.881 30.693 -99.200 -91.000 PHE 116 1.000 16.408 51.038 35.351 -99.200 -91.000 HIS 117 0.900 13.970 59.347 34.390 -99.200 -91.000 HIS 122 0.900 1.713 47.440 35.405 -99.200 -91.000 TRP 131 1.040 17.540 39.519 41.328 -99.200 -91.000 TRP6 131 1.020 18.693 41.517 40.827 -99.200 -91.000 TYR 134 0.840 13.605 45.739 49.824 -99.200 -91.000 TYR 139 0.840 17.830 48.700 48.777 -99.200 -91.000 TYR 144 0.840 5.330 42.083 47.535 -99.200 -91.000 TYR 151 0.840 8.616 36.022 39.542 -99.200 -91.000 TYR 154 0.840 -0.575 43.561 40.229 -99.200 -91.000 TRP 157 1.040 5.856 41.154 42.346 -99.200 -91.000 TRP6 157 1.020 5.963 41.793 40.079 -99.200 -91.000 PHE 173 1.000 25.771 40.797 56.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i5iA1 GLY 1 HA2 0.26 0.02 -0.25 -0.51 4.01 3.54 1i5iA1 GLY 1 HA3 0.17 -0.05 0.01 -0.51 4.01 3.63 1i5iA1 LYS 2 H 0.35 0.45 0.17 -0.55 8.42 8.83 1i5iA1 LYS 2 HA 0.03 0.35 0.69 -0.75 4.32 4.64 1i5iA1 LYS 2 HB2 0.04 0.02 -0.19 -0.04 1.87 1.70 1i5iA1 LYS 2 HB3 -0.03 -0.14 0.05 -0.04 1.79 1.63 1i5iA1 LYS 2 HG2 -0.11 0.00 -0.02 -0.04 1.46 1.28 1i5iA1 LYS 2 HG3 -0.02 0.09 0.01 -0.04 1.46 1.50 1i5iA1 LYS 2 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1i5iA1 LYS 2 HD3 -0.05 -0.05 -0.07 -0.04 1.68 1.48 1i5iA1 LYS 2 HE2 -0.11 -0.02 -0.09 -0.04 2.99 2.73 1i5iA1 LYS 2 HE3 -0.09 0.00 -0.08 -0.04 2.99 2.79 1i5iA1 ILE 3 H -0.46 0.58 0.31 -0.55 8.25 8.13 1i5iA1 ILE 3 HA -0.53 0.17 0.72 -0.75 4.18 3.79 1i5iA1 ILE 3 HB -1.79 0.05 -0.14 -0.04 1.89 -0.03 1i5iA1 ILE 3 HG12 -1.78 -0.02 -0.34 -0.04 1.49 -0.69 1i5iA1 ILE 3 HG13 -0.85 -0.01 -0.16 -0.04 1.21 0.15 1i5iA1 ILE 3 HG23 -1.36 0.03 -0.08 -0.04 0.93 -0.52 1i5iA1 ILE 3 HD13 -0.82 0.00 -0.21 -0.04 0.88 -0.20 1i5iA1 THR 4 H -0.45 0.39 0.20 -0.55 8.28 7.87 1i5iA1 THR 4 HA -0.49 0.32 1.10 -0.75 4.39 4.56 1i5iA1 THR 4 HB -0.15 -0.05 0.13 -0.04 4.32 4.21 1i5iA1 THR 4 HG23 -0.50 -0.00 -0.24 -0.04 1.22 0.44 1i5iA1 PHE 5 H -0.26 0.76 0.36 -0.55 8.34 8.65 1i5iA1 PHE 5 HA -0.21 0.17 1.02 -0.75 4.62 4.84 1i5iA1 PHE 5 HB2 -1.01 -0.02 0.04 -0.04 3.15 2.12 1i5iA1 PHE 5 HB3 -0.72 0.04 -0.01 -0.04 3.06 2.33 1i5iA1 PHE 5 HD2 -0.21 0.07 -0.11 -0.04 7.28 6.99 1i5iA1 PHE 5 HE2 -0.13 -0.01 -0.20 -0.04 7.38 7.00 1i5iA1 PHE 5 HZ -0.14 -0.02 -0.22 -0.04 7.32 6.90 1i5iA1 TYR 6 H 0.19 0.62 0.39 -0.55 8.29 8.94 1i5iA1 TYR 6 HA -0.03 0.29 1.01 -0.75 4.56 5.08 1i5iA1 TYR 6 HB2 0.08 -0.05 0.07 -0.04 3.06 3.11 1i5iA1 TYR 6 HB3 0.06 0.18 -0.07 -0.04 2.98 3.11 1i5iA1 TYR 6 HD2 0.09 0.12 -0.39 -0.04 7.15 6.93 1i5iA1 TYR 6 HE2 0.02 -0.01 -0.15 -0.04 6.85 6.67 1i5iA1 GLU 7 H 0.14 0.56 0.22 -0.55 8.60 8.97 1i5iA1 GLU 7 HA 0.13 0.24 0.33 -0.75 4.29 4.24 1i5iA1 GLU 7 HB2 0.17 -0.03 0.20 -0.04 2.09 2.38 1i5iA1 GLU 7 HB3 0.14 -0.08 0.03 -0.04 1.99 2.04 1i5iA1 GLU 7 HG2 0.24 0.10 0.13 -0.04 2.34 2.77 1i5iA1 GLU 7 HG3 0.21 0.17 0.03 -0.04 2.34 2.71 1i5iA1 ASP 8 H 0.15 0.45 -0.04 -0.55 8.40 8.42 1i5iA1 ASP 8 HA 0.08 0.17 0.88 -0.75 4.63 5.00 1i5iA1 ASP 8 HB2 0.07 0.04 -0.26 -0.04 2.71 2.52 1i5iA1 ASP 8 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 1i5iA1 ARG 9 H 0.01 0.09 0.10 -0.55 8.46 8.10 1i5iA1 ARG 9 HA -0.09 0.22 0.36 -0.75 4.34 4.08 1i5iA1 ARG 9 HB2 -0.05 -0.05 0.14 -0.04 1.90 1.90 1i5iA1 ARG 9 HB3 -0.11 0.05 0.09 -0.04 1.80 1.80 1i5iA1 ARG 9 HG2 -0.10 0.15 0.27 -0.04 1.67 1.95 1i5iA1 ARG 9 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.64 1i5iA1 ARG 9 HD2 -0.11 0.02 0.06 -0.04 3.22 3.15 1i5iA1 ARG 9 HD3 -0.11 -0.05 0.08 -0.04 3.22 3.09 1i5iA1 GLY 10 H -0.34 0.66 0.35 -0.55 8.43 8.55 1i5iA1 GLY 10 HA2 -0.42 -0.01 0.37 -0.51 4.01 3.43 1i5iA1 GLY 10 HA3 -0.15 0.04 0.35 -0.51 4.01 3.75 1i5iA1 PHE 11 H -0.57 0.11 -0.23 -0.55 8.34 7.10 1i5iA1 PHE 11 HA -0.83 0.02 0.13 -0.75 4.62 3.19 1i5iA1 PHE 11 HB2 -0.30 0.16 -0.11 -0.04 3.15 2.86 1i5iA1 PHE 11 HB3 -0.88 -0.01 0.04 -0.04 3.06 2.16 1i5iA1 PHE 11 HD2 -0.38 0.07 -0.27 -0.04 7.28 6.66 1i5iA1 PHE 11 HE2 -0.03 0.11 -0.19 -0.04 7.38 7.23 1i5iA1 PHE 11 HZ -0.04 -0.11 -0.15 -0.04 7.32 6.98 1i5iA1 GLN 12 H -0.02 0.20 -0.56 -0.55 8.47 7.54 1i5iA1 GLN 12 HA 0.10 0.19 0.82 -0.75 4.36 4.72 1i5iA1 GLN 12 HB2 0.04 -0.05 -0.13 -0.04 2.15 1.97 1i5iA1 GLN 12 HB3 0.06 -0.11 0.04 -0.04 2.02 1.96 1i5iA1 GLN 12 HG2 -0.01 0.20 -0.30 -0.04 2.40 2.26 1i5iA1 GLN 12 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.21 1i5iA1 GLN 12 HE21 0.04 -0.10 -0.05 -0.04 6.97 6.81 1i5iA1 GLN 12 HE22 0.03 0.55 -0.08 -0.04 7.69 8.15 1i5iA1 GLY 13 H 0.12 0.11 0.10 -0.55 8.43 8.21 1i5iA1 GLY 13 HA2 0.12 0.01 0.32 -0.51 4.01 3.96 1i5iA1 GLY 13 HA3 0.14 0.03 0.41 -0.51 4.01 4.08 1i5iA1 HIS 14 H 0.22 0.05 0.18 -0.55 8.41 8.32 1i5iA1 HIS 14 HA 0.07 0.05 0.50 -0.75 4.63 4.50 1i5iA1 HIS 14 HB2 0.07 -0.03 0.19 -0.04 3.26 3.45 1i5iA1 HIS 14 HB3 0.09 -0.07 0.18 -0.04 3.20 3.36 1i5iA1 HIS 14 HD2 0.16 -0.16 0.02 -0.04 6.97 6.94 1i5iA1 HIS 14 HE1 0.11 -0.04 0.11 -0.04 7.75 7.89 1i5iA1 CYS 15 H -0.42 0.17 0.28 -0.55 8.50 7.98 1i5iA1 CYS 15 HA -0.36 0.26 0.96 -0.75 4.58 4.69 1i5iA1 CYS 15 HB2 -0.90 0.08 0.07 -0.04 2.97 2.18 1i5iA1 CYS 15 HB3 -0.64 0.03 -0.19 -0.04 2.97 2.14 1i5iA1 TYR 16 H -0.24 0.50 0.33 -0.55 8.29 8.33 1i5iA1 TYR 16 HA -0.11 0.10 0.75 -0.75 4.56 4.54 1i5iA1 TYR 16 HB2 0.13 0.16 -0.18 -0.04 3.06 3.12 1i5iA1 TYR 16 HB3 0.18 -0.06 -0.04 -0.04 2.98 3.01 1i5iA1 TYR 16 HD2 0.19 -0.02 -0.04 -0.04 7.15 7.25 1i5iA1 TYR 16 HE2 -0.17 -0.05 -0.04 -0.04 6.85 6.54 1i5iA1 GLU 17 H -0.59 0.20 0.20 -0.55 8.60 7.86 1i5iA1 GLU 17 HA -0.41 0.30 1.34 -0.75 4.29 4.76 1i5iA1 GLU 17 HB2 -0.25 0.07 0.03 -0.04 2.09 1.88 1i5iA1 GLU 17 HB3 -0.26 -0.04 -0.02 -0.04 1.99 1.62 1i5iA1 GLU 17 HG2 -0.24 -0.05 0.10 -0.04 2.34 2.12 1i5iA1 GLU 17 HG3 -0.25 0.01 -0.03 -0.04 2.34 2.03 1i5iA1 SER 18 H -0.36 0.65 0.38 -0.55 8.46 8.59 1i5iA1 SER 18 HA -0.17 0.15 0.92 -0.75 4.49 4.64 1i5iA1 SER 18 HB2 0.09 0.01 -0.15 -0.04 3.95 3.86 1i5iA1 SER 18 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 1i5iA1 SER 19 H 0.09 0.11 0.15 -0.55 8.46 8.27 1i5iA1 SER 19 HA 0.32 0.38 0.79 -0.75 4.49 5.23 1i5iA1 SER 19 HB2 0.09 0.12 0.22 -0.04 3.95 4.35 1i5iA1 SER 19 HB3 0.05 -0.05 -0.00 -0.04 3.93 3.88 1i5iA1 SER 20 H 0.31 0.10 0.05 -0.55 8.46 8.38 1i5iA1 SER 20 HA 0.10 0.16 0.63 -0.75 4.49 4.63 1i5iA1 SER 20 HB2 0.10 -0.07 0.17 -0.04 3.95 4.11 1i5iA1 SER 20 HB3 0.08 0.10 -0.10 -0.04 3.93 3.98 1i5iA1 ASP 21 H 0.11 0.12 0.16 -0.55 8.40 8.24 1i5iA1 ASP 21 HA 0.28 0.11 0.51 -0.75 4.63 4.77 1i5iA1 ASP 21 HB2 0.13 -0.01 0.14 -0.04 2.71 2.93 1i5iA1 ASP 21 HB3 0.24 0.04 0.07 -0.04 2.70 3.01 1i5iA1 CYS 22 H 0.38 0.61 0.28 -0.55 8.50 9.22 1i5iA1 CYS 22 HA 0.19 0.18 0.55 -0.75 4.58 4.74 1i5iA1 CYS 22 HB2 0.24 0.13 -0.12 -0.04 2.97 3.18 1i5iA1 CYS 22 HB3 0.26 -0.08 0.05 -0.04 2.97 3.16 1i5iA1 PRO 23 HA -0.64 0.04 0.52 -0.51 4.44 3.85 1i5iA1 PRO 23 HB2 -0.16 0.04 -0.01 -0.04 2.28 2.11 1i5iA1 PRO 23 HB3 -0.32 0.05 0.15 -0.04 2.02 1.85 1i5iA1 PRO 23 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1i5iA1 PRO 23 HG3 0.03 0.06 0.06 -0.04 2.03 2.15 1i5iA1 PRO 23 HD2 0.09 0.16 0.18 -0.04 3.68 4.07 1i5iA1 PRO 23 HD3 0.15 0.18 0.03 -0.04 3.65 3.97 1i5iA1 ASN 24 H 0.02 0.11 -0.44 -0.55 8.53 7.68 1i5iA1 ASN 24 HA -0.10 0.33 0.80 -0.75 4.76 5.04 1i5iA1 ASN 24 HB2 -0.10 0.08 -0.14 -0.04 2.88 2.68 1i5iA1 ASN 24 HB3 -0.07 -0.01 0.08 -0.04 2.79 2.76 1i5iA1 ASN 24 HD21 -0.13 0.00 0.00 -0.04 7.03 6.87 1i5iA1 ASN 24 HD22 -0.10 0.01 0.00 -0.04 7.74 7.61 1i5iA1 LEU 25 H -0.13 0.46 0.07 -0.55 8.37 8.23 1i5iA1 LEU 25 HA 0.18 0.16 0.65 -0.75 4.35 4.58 1i5iA1 LEU 25 HB2 -0.40 0.12 -0.09 -0.04 1.64 1.23 1i5iA1 LEU 25 HB3 -0.57 -0.00 -0.00 -0.04 1.64 1.02 1i5iA1 LEU 25 HG 0.06 -0.07 -0.34 -0.04 1.64 1.24 1i5iA1 LEU 25 HD13 -0.09 -0.01 -0.34 -0.04 0.93 0.44 1i5iA1 LEU 25 HD23 0.32 0.01 -0.14 -0.04 0.89 1.04 1i5iA1 GLN 26 H -0.25 0.04 -0.02 -0.55 8.47 7.69 1i5iA1 GLN 26 HA -0.35 0.22 0.38 -0.75 4.36 3.85 1i5iA1 GLN 26 HB2 -0.20 -0.02 0.08 -0.04 2.15 1.97 1i5iA1 GLN 26 HB3 -0.18 0.02 -0.02 -0.04 2.02 1.79 1i5iA1 GLN 26 HG2 -0.15 0.06 0.07 -0.04 2.40 2.34 1i5iA1 GLN 26 HG3 -0.16 -0.06 0.12 -0.04 2.39 2.25 1i5iA1 GLN 26 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.88 1i5iA1 GLN 26 HE22 -0.07 0.02 0.02 -0.04 7.69 7.62 1i5iA1 PRO 27 HA -0.30 0.04 0.39 -0.51 4.44 4.06 1i5iA1 PRO 27 HB2 -0.92 0.04 -0.07 -0.04 2.28 1.29 1i5iA1 PRO 27 HB3 -0.36 -0.01 0.07 -0.04 2.02 1.68 1i5iA1 PRO 27 HG2 -0.67 0.10 -0.02 -0.04 2.03 1.40 1i5iA1 PRO 27 HG3 -0.32 -0.00 -0.00 -0.04 2.03 1.67 1i5iA1 PRO 27 HD2 -0.42 0.05 -0.52 -0.04 3.68 2.75 1i5iA1 PRO 27 HD3 -0.28 0.04 -0.03 -0.04 3.65 3.33 1i5iA1 TYR 28 H -0.55 0.63 -0.49 -0.55 8.29 7.33 1i5iA1 TYR 28 HA -0.15 0.10 0.64 -0.75 4.56 4.39 1i5iA1 TYR 28 HB2 -0.51 0.08 0.07 -0.04 3.06 2.66 1i5iA1 TYR 28 HB3 -0.94 -0.07 0.02 -0.04 2.98 1.94 1i5iA1 TYR 28 HD2 -0.32 -0.01 0.01 -0.04 7.15 6.79 1i5iA1 TYR 28 HE2 -0.06 0.03 0.01 -0.04 6.85 6.79 1i5iA1 PHE 29 H -0.46 0.46 0.11 -0.55 8.34 7.90 1i5iA1 PHE 29 HA 0.15 0.06 0.53 -0.75 4.62 4.61 1i5iA1 PHE 29 HB2 0.12 -0.05 0.03 -0.04 3.15 3.22 1i5iA1 PHE 29 HB3 0.14 0.10 -0.18 -0.04 3.06 3.08 1i5iA1 PHE 29 HD2 0.05 -0.01 -0.36 -0.04 7.28 6.92 1i5iA1 PHE 29 HE2 -0.15 -0.04 -0.16 -0.04 7.38 6.99 1i5iA1 PHE 29 HZ -0.99 -0.05 -0.18 -0.04 7.32 6.06 1i5iA1 SER 30 H 0.23 0.10 0.15 -0.55 8.46 8.38 1i5iA1 SER 30 HA -0.01 0.21 0.69 -0.75 4.49 4.62 1i5iA1 SER 30 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1i5iA1 SER 30 HB3 0.02 0.02 0.03 -0.04 3.93 3.97 1i5iA1 ARG 31 H 0.34 0.18 0.03 -0.55 8.46 8.46 1i5iA1 ARG 31 HA 0.17 0.17 0.53 -0.75 4.34 4.45 1i5iA1 ARG 31 HB2 0.10 -0.01 0.14 -0.04 1.90 2.10 1i5iA1 ARG 31 HB3 0.09 0.11 -0.02 -0.04 1.80 1.94 1i5iA1 ARG 31 HG2 0.13 -0.18 -0.11 -0.04 1.67 1.48 1i5iA1 ARG 31 HG3 0.14 0.11 -0.06 -0.04 1.67 1.82 1i5iA1 ARG 31 HD2 0.08 0.00 -0.00 -0.04 3.22 3.25 1i5iA1 ARG 31 HD3 0.07 -0.03 -0.05 -0.04 3.22 3.16 1i5iA1 CYS 32 H 0.16 0.61 0.23 -0.55 8.50 8.95 1i5iA1 CYS 32 HA 0.13 0.30 0.85 -0.75 4.58 5.12 1i5iA1 CYS 32 HB2 0.17 0.03 -0.30 -0.04 2.97 2.83 1i5iA1 CYS 32 HB3 0.25 -0.06 -0.12 -0.04 2.97 3.00 1i5iA1 ASN 33 H 0.20 0.61 0.14 -0.55 8.53 8.93 1i5iA1 ASN 33 HA 0.27 0.08 0.87 -0.75 4.76 5.23 1i5iA1 ASN 33 HB2 0.11 0.10 -0.49 -0.04 2.88 2.56 1i5iA1 ASN 33 HB3 0.08 -0.12 -0.14 -0.04 2.79 2.57 1i5iA1 ASN 33 HD21 0.09 -0.07 -0.04 -0.04 7.03 6.96 1i5iA1 ASN 33 HD22 0.11 0.60 -0.04 -0.04 7.74 8.38 1i5iA1 SER 34 H 0.28 0.38 0.16 -0.55 8.46 8.73 1i5iA1 SER 34 HA 0.38 0.14 0.25 -0.75 4.49 4.50 1i5iA1 SER 34 HB2 -0.51 0.04 0.11 -0.04 3.95 3.55 1i5iA1 SER 34 HB3 -0.24 0.15 0.01 -0.04 3.93 3.81 1i5iA1 ILE 35 H 0.42 0.56 0.27 -0.55 8.25 8.95 1i5iA1 ILE 35 HA 0.17 0.29 1.04 -0.75 4.18 4.92 1i5iA1 ILE 35 HB -0.16 -0.03 -0.06 -0.04 1.89 1.60 1i5iA1 ILE 35 HG12 -0.39 0.04 -0.12 -0.04 1.49 0.98 1i5iA1 ILE 35 HG13 -0.16 -0.03 -0.52 -0.04 1.21 0.46 1i5iA1 ILE 35 HG23 -0.32 -0.01 -0.30 -0.04 0.93 0.25 1i5iA1 ILE 35 HD13 -1.41 0.00 -0.22 -0.04 0.88 -0.79 1i5iA1 ARG 36 H 0.08 0.51 0.23 -0.55 8.46 8.72 1i5iA1 ARG 36 HA 0.14 0.25 1.00 -0.75 4.34 4.97 1i5iA1 ARG 36 HB2 0.13 -0.01 0.11 -0.04 1.90 2.10 1i5iA1 ARG 36 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.70 1i5iA1 ARG 36 HG2 -0.26 0.01 0.07 -0.04 1.67 1.45 1i5iA1 ARG 36 HG3 -0.64 -0.01 -0.11 -0.04 1.67 0.88 1i5iA1 ARG 36 HD2 -0.23 -0.01 -0.07 -0.04 3.22 2.87 1i5iA1 ARG 36 HD3 -0.21 0.05 -0.09 -0.04 3.22 2.93 1i5iA1 VAL 37 H 0.14 0.48 0.12 -0.55 8.24 8.43 1i5iA1 VAL 37 HA -0.18 0.09 0.90 -0.75 4.13 4.18 1i5iA1 VAL 37 HB 0.16 -0.05 0.09 -0.04 2.12 2.28 1i5iA1 VAL 37 HG13 0.11 -0.02 -0.44 -0.04 0.97 0.59 1i5iA1 VAL 37 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 1i5iA1 ASP 38 H -0.06 0.67 0.35 -0.55 8.40 8.81 1i5iA1 ASP 38 HA -0.01 0.05 0.56 -0.75 4.63 4.48 1i5iA1 ASP 38 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 1i5iA1 ASP 38 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.61 1i5iA1 SER 39 H 0.13 0.44 0.25 -0.55 8.46 8.73 1i5iA1 SER 39 HA 0.12 0.05 0.55 -0.75 4.49 4.47 1i5iA1 SER 39 HB2 0.08 0.00 0.05 -0.04 3.95 4.04 1i5iA1 SER 39 HB3 0.07 0.11 -0.04 -0.04 3.93 4.02 1i5iA1 GLY 40 H 0.11 0.05 0.12 -0.55 8.43 8.16 1i5iA1 GLY 40 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 1i5iA1 GLY 40 HA3 -0.04 0.17 0.45 -0.51 4.01 4.08 1i5iA1 CYS 41 H -0.19 0.23 0.15 -0.55 8.50 8.14 1i5iA1 CYS 41 HA 0.04 0.24 0.86 -0.75 4.58 4.96 1i5iA1 CYS 41 HB2 0.01 0.07 0.05 -0.04 2.97 3.05 1i5iA1 CYS 41 HB3 0.33 0.04 -0.09 -0.04 2.97 3.21 1i5iA1 TRP 42 H 0.15 0.68 0.30 -0.55 7.97 8.55 1i5iA1 TRP 42 HA 0.07 0.30 1.14 -0.75 4.62 5.37 1i5iA1 TRP 42 HB2 -0.09 0.01 -0.04 -0.04 3.23 3.07 1i5iA1 TRP 42 HB3 0.01 -0.04 -0.16 -0.04 3.23 3.00 1i5iA1 TRP 42 HD1 -0.06 0.14 -0.48 -0.04 7.22 6.79 1i5iA1 TRP 42 HE1 -0.03 0.39 -0.11 -0.04 10.20 10.41 1i5iA1 TRP 42 HE3 0.11 -0.02 -0.41 -0.04 7.59 7.23 1i5iA1 TRP 42 HZ2 -0.02 0.00 -0.53 -0.04 7.44 6.85 1i5iA1 TRP 42 HZ3 0.13 0.08 -0.47 -0.04 7.13 6.82 1i5iA1 TRP 42 HH2 0.03 -0.10 -0.62 -0.04 7.19 6.46 1i5iA1 MET 43 H 0.28 0.56 0.27 -0.55 8.47 9.03 1i5iA1 MET 43 HA 0.12 0.30 0.90 -0.75 4.52 5.09 1i5iA1 MET 43 HB2 0.11 -0.02 -0.06 -0.04 2.15 2.14 1i5iA1 MET 43 HB3 0.11 -0.06 0.09 -0.04 2.03 2.13 1i5iA1 MET 43 HG2 -0.04 -0.03 -0.10 -0.04 2.63 2.43 1i5iA1 MET 43 HG3 -0.35 0.08 -0.14 -0.04 2.56 2.11 1i5iA1 MET 43 HE3 -0.10 -0.03 -0.42 -0.04 2.10 1.51 1i5iA1 LEU 44 H 0.03 0.76 0.29 -0.55 8.37 8.90 1i5iA1 LEU 44 HA 0.22 0.11 0.89 -0.75 4.35 4.82 1i5iA1 LEU 44 HB2 0.14 0.01 0.03 -0.04 1.64 1.78 1i5iA1 LEU 44 HB3 0.14 0.00 -0.02 -0.04 1.64 1.72 1i5iA1 LEU 44 HG -0.02 0.08 -0.14 -0.04 1.64 1.51 1i5iA1 LEU 44 HD13 -0.36 -0.00 -0.18 -0.04 0.93 0.35 1i5iA1 LEU 44 HD23 0.23 -0.01 -0.26 -0.04 0.89 0.80 1i5iA1 TYR 45 H 0.32 0.56 0.38 -0.55 8.29 9.01 1i5iA1 TYR 45 HA 0.09 0.39 1.03 -0.75 4.56 5.31 1i5iA1 TYR 45 HB2 0.18 -0.06 0.10 -0.04 3.06 3.24 1i5iA1 TYR 45 HB3 0.13 0.14 0.05 -0.04 2.98 3.26 1i5iA1 TYR 45 HD2 0.22 0.11 -0.40 -0.04 7.15 7.03 1i5iA1 TYR 45 HE2 0.09 0.01 -0.17 -0.04 6.85 6.74 1i5iA1 GLU 46 H 0.20 0.58 0.24 -0.55 8.60 9.08 1i5iA1 GLU 46 HA 0.26 0.34 0.43 -0.75 4.29 4.57 1i5iA1 GLU 46 HB2 0.30 -0.01 0.21 -0.04 2.09 2.55 1i5iA1 GLU 46 HB3 0.20 -0.06 0.23 -0.04 1.99 2.31 1i5iA1 GLU 46 HG2 0.15 0.02 -0.19 -0.04 2.34 2.28 1i5iA1 GLU 46 HG3 0.21 -0.02 0.09 -0.04 2.34 2.58 1i5iA1 ARG 47 H 0.19 0.44 -0.15 -0.55 8.46 8.38 1i5iA1 ARG 47 HA 0.05 0.19 0.86 -0.75 4.34 4.69 1i5iA1 ARG 47 HB2 0.07 -0.04 -0.26 -0.04 1.90 1.62 1i5iA1 ARG 47 HB3 0.02 0.11 -0.03 -0.04 1.80 1.87 1i5iA1 ARG 47 HG2 0.04 0.04 -0.07 -0.04 1.67 1.64 1i5iA1 ARG 47 HG3 0.09 -0.09 -0.47 -0.04 1.67 1.16 1i5iA1 ARG 47 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 1i5iA1 ARG 47 HD3 0.06 -0.09 -0.16 -0.04 3.22 2.99 1i5iA1 PRO 48 HA -0.11 0.21 0.45 -0.51 4.44 4.49 1i5iA1 PRO 48 HB2 -0.10 0.02 0.04 -0.04 2.28 2.20 1i5iA1 PRO 48 HB3 -0.11 0.01 0.32 -0.04 2.02 2.20 1i5iA1 PRO 48 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 1i5iA1 PRO 48 HG3 -0.07 0.00 0.13 -0.04 2.03 2.05 1i5iA1 PRO 48 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1i5iA1 PRO 48 HD3 -0.02 0.14 0.19 -0.04 3.65 3.93 1i5iA1 ASN 49 H -0.35 0.91 0.44 -0.55 8.53 8.99 1i5iA1 ASN 49 HA -0.65 -0.04 0.39 -0.75 4.76 3.71 1i5iA1 ASN 49 HB2 -0.14 0.15 -0.33 -0.04 2.88 2.52 1i5iA1 ASN 49 HB3 -0.14 0.01 0.20 -0.04 2.79 2.81 1i5iA1 ASN 49 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.84 1i5iA1 ASN 49 HD22 -0.09 0.01 -0.12 -0.04 7.74 7.50 1i5iA1 TYR 50 H -0.52 0.06 -0.19 -0.55 8.29 7.09 1i5iA1 TYR 50 HA -1.24 0.01 0.18 -0.75 4.56 2.75 1i5iA1 TYR 50 HB2 -0.33 0.17 0.03 -0.04 3.06 2.89 1i5iA1 TYR 50 HB3 -1.09 -0.00 0.02 -0.04 2.98 1.87 1i5iA1 TYR 50 HD2 -0.31 0.08 -0.19 -0.04 7.15 6.69 1i5iA1 TYR 50 HE2 0.04 0.06 -0.16 -0.04 6.85 6.75 1i5iA1 GLN 51 H 0.01 0.27 -0.18 -0.55 8.47 8.02 1i5iA1 GLN 51 HA 0.11 0.24 0.84 -0.75 4.36 4.80 1i5iA1 GLN 51 HB2 0.01 0.13 -0.17 -0.04 2.15 2.08 1i5iA1 GLN 51 HB3 0.04 -0.13 0.00 -0.04 2.02 1.90 1i5iA1 GLN 51 HG2 0.02 -0.07 0.01 -0.04 2.40 2.32 1i5iA1 GLN 51 HG3 0.00 0.23 -0.32 -0.04 2.39 2.27 1i5iA1 GLN 51 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.80 1i5iA1 GLN 51 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 1i5iA1 GLY 52 H 0.09 0.13 0.12 -0.55 8.43 8.22 1i5iA1 GLY 52 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1i5iA1 GLY 52 HA3 0.11 -0.01 0.45 -0.51 4.01 4.05 1i5iA1 HIS 53 H 0.18 0.03 0.20 -0.55 8.41 8.27 1i5iA1 HIS 53 HA -0.18 0.05 0.50 -0.75 4.63 4.24 1i5iA1 HIS 53 HB2 0.01 -0.09 0.21 -0.04 3.26 3.36 1i5iA1 HIS 53 HB3 -0.43 0.13 0.03 -0.04 3.20 2.89 1i5iA1 HIS 53 HD2 0.04 0.09 0.09 -0.04 6.97 7.14 1i5iA1 HIS 53 HE1 -0.79 0.00 0.04 -0.04 7.75 6.96 1i5iA1 GLN 54 H -0.35 0.15 0.33 -0.55 8.47 8.05 1i5iA1 GLN 54 HA -0.50 0.39 1.07 -0.75 4.36 4.57 1i5iA1 GLN 54 HB2 -0.27 0.12 0.02 -0.04 2.15 1.97 1i5iA1 GLN 54 HB3 -0.38 -0.08 -0.01 -0.04 2.02 1.50 1i5iA1 GLN 54 HG2 0.02 0.07 -0.22 -0.04 2.40 2.23 1i5iA1 GLN 54 HG3 -0.07 0.04 0.08 -0.04 2.39 2.41 1i5iA1 GLN 54 HE21 0.37 0.03 0.02 -0.04 6.97 7.34 1i5iA1 GLN 54 HE22 0.33 0.06 -0.00 -0.04 7.69 8.04 1i5iA1 TYR 55 H -0.20 0.53 0.26 -0.55 8.29 8.34 1i5iA1 TYR 55 HA 0.10 0.18 0.90 -0.75 4.56 4.99 1i5iA1 TYR 55 HB2 -0.03 -0.14 -0.02 -0.04 3.06 2.83 1i5iA1 TYR 55 HB3 0.23 0.23 -0.02 -0.04 2.98 3.37 1i5iA1 TYR 55 HD2 0.17 0.06 -0.18 -0.04 7.15 7.16 1i5iA1 TYR 55 HE2 0.23 0.10 -0.04 -0.04 6.85 7.09 1i5iA1 PHE 56 H 0.29 0.20 0.09 -0.55 8.34 8.38 1i5iA1 PHE 56 HA 0.04 0.26 0.93 -0.75 4.62 5.10 1i5iA1 PHE 56 HB2 -0.02 -0.05 -0.04 -0.04 3.15 3.01 1i5iA1 PHE 56 HB3 0.08 0.01 0.08 -0.04 3.06 3.20 1i5iA1 PHE 56 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 1i5iA1 PHE 56 HE2 -0.05 -0.03 -0.15 -0.04 7.38 7.10 1i5iA1 PHE 56 HZ -0.10 0.02 -0.13 -0.04 7.32 7.06 1i5iA1 LEU 57 H -0.17 0.73 0.34 -0.55 8.37 8.73 1i5iA1 LEU 57 HA -0.22 0.17 0.93 -0.75 4.35 4.48 1i5iA1 LEU 57 HB2 -0.17 -0.04 -0.06 -0.04 1.64 1.33 1i5iA1 LEU 57 HB3 -0.24 0.06 -0.14 -0.04 1.64 1.27 1i5iA1 LEU 57 HG -0.42 0.08 -0.09 -0.04 1.64 1.16 1i5iA1 LEU 57 HD13 -0.22 -0.01 -0.50 -0.04 0.93 0.15 1i5iA1 LEU 57 HD23 -1.01 -0.02 -0.18 -0.04 0.89 -0.36 1i5iA1 ARG 58 H -0.02 0.18 0.08 -0.55 8.46 8.15 1i5iA1 ARG 58 HA -0.01 0.25 0.90 -0.75 4.34 4.73 1i5iA1 ARG 58 HB2 -0.05 0.04 0.04 -0.04 1.90 1.88 1i5iA1 ARG 58 HB3 -0.01 -0.10 0.15 -0.04 1.80 1.80 1i5iA1 ARG 58 HG2 -0.20 -0.01 -0.00 -0.04 1.67 1.42 1i5iA1 ARG 58 HG3 -0.67 -0.04 -0.25 -0.04 1.67 0.67 1i5iA1 ARG 58 HD2 -0.79 -0.12 0.02 -0.04 3.22 2.29 1i5iA1 ARG 58 HD3 -0.16 0.20 0.01 -0.04 3.22 3.23 1i5iA1 ARG 59 H 0.25 0.04 0.07 -0.55 8.46 8.26 1i5iA1 ARG 59 HA 0.15 0.10 0.29 -0.75 4.34 4.14 1i5iA1 ARG 59 HB2 0.10 -0.02 -0.06 -0.04 1.90 1.89 1i5iA1 ARG 59 HB3 0.12 0.16 -0.13 -0.04 1.80 1.91 1i5iA1 ARG 59 HG2 0.22 -0.01 0.05 -0.04 1.67 1.90 1i5iA1 ARG 59 HG3 0.57 -0.08 0.13 -0.04 1.67 2.24 1i5iA1 ARG 59 HD2 0.18 -0.07 0.07 -0.04 3.22 3.36 1i5iA1 ARG 59 HD3 0.36 -0.08 0.05 -0.04 3.22 3.51 1i5iA1 GLY 60 H 0.07 0.44 0.36 -0.55 8.43 8.76 1i5iA1 GLY 60 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 1i5iA1 GLY 60 HA3 -0.17 0.16 0.60 -0.51 4.01 4.09 1i5iA1 ASP 61 H -0.19 0.15 0.20 -0.55 8.40 8.01 1i5iA1 ASP 61 HA 0.08 0.18 1.04 -0.75 4.63 5.18 1i5iA1 ASP 61 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1i5iA1 ASP 61 HB3 0.30 -0.01 -0.00 -0.04 2.70 2.95 1i5iA1 TYR 62 H 0.54 0.54 0.23 -0.55 8.29 9.05 1i5iA1 TYR 62 HA 0.14 0.20 0.90 -0.75 4.56 5.05 1i5iA1 TYR 62 HB2 0.44 -0.11 0.21 -0.04 3.06 3.56 1i5iA1 TYR 62 HB3 0.50 -0.01 0.01 -0.04 2.98 3.44 1i5iA1 TYR 62 HD2 0.20 0.03 -0.24 -0.04 7.15 7.10 1i5iA1 TYR 62 HE2 0.09 0.08 -0.13 -0.04 6.85 6.85 1i5iA1 PRO 63 HA -0.86 0.00 0.40 -0.51 4.44 3.47 1i5iA1 PRO 63 HB2 -0.18 0.02 0.03 -0.04 2.28 2.11 1i5iA1 PRO 63 HB3 -0.24 0.03 0.12 -0.04 2.02 1.89 1i5iA1 PRO 63 HG2 -0.07 0.05 0.06 -0.04 2.03 2.04 1i5iA1 PRO 63 HG3 -0.00 0.07 0.03 -0.04 2.03 2.08 1i5iA1 PRO 63 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 1i5iA1 PRO 63 HD3 0.04 0.30 -0.06 -0.04 3.65 3.88 1i5iA1 ASP 64 H -0.11 0.20 -0.19 -0.55 8.40 7.74 1i5iA1 ASP 64 HA -0.18 0.60 0.73 -0.75 4.63 5.03 1i5iA1 ASP 64 HB2 -0.29 0.00 0.20 -0.04 2.71 2.58 1i5iA1 ASP 64 HB3 -0.21 0.07 -0.15 -0.04 2.70 2.37 1i5iA1 TYR 65 H -0.35 0.23 0.15 -0.55 8.29 7.77 1i5iA1 TYR 65 HA -3.22 0.09 0.15 -0.75 4.56 0.84 1i5iA1 TYR 65 HB2 -0.68 0.05 0.04 -0.04 3.06 2.43 1i5iA1 TYR 65 HB3 -0.32 0.11 0.08 -0.04 2.98 2.81 1i5iA1 TYR 65 HD2 -0.27 -0.01 -0.18 -0.04 7.15 6.64 1i5iA1 TYR 65 HE2 -0.15 0.10 -0.19 -0.04 6.85 6.57 1i5iA1 GLN 66 H -0.81 0.06 -0.39 -0.55 8.47 6.79 1i5iA1 GLN 66 HA -0.42 0.15 0.41 -0.75 4.36 3.75 1i5iA1 GLN 66 HB2 -0.47 -0.07 0.03 -0.04 2.15 1.60 1i5iA1 GLN 66 HB3 -0.26 0.06 -0.08 -0.04 2.02 1.69 1i5iA1 GLN 66 HG2 -0.24 0.06 0.05 -0.04 2.40 2.22 1i5iA1 GLN 66 HG3 -0.56 0.00 -0.01 -0.04 2.39 1.78 1i5iA1 GLN 66 HE21 -0.14 0.00 -0.02 -0.04 6.97 6.78 1i5iA1 GLN 66 HE22 -0.16 0.01 -0.03 -0.04 7.69 7.47 1i5iA1 GLN 67 H -0.44 0.41 -0.35 -0.55 8.47 7.55 1i5iA1 GLN 67 HA -0.02 0.07 0.37 -0.75 4.36 4.02 1i5iA1 GLN 67 HB2 0.13 0.13 0.10 -0.04 2.15 2.47 1i5iA1 GLN 67 HB3 0.27 0.06 0.09 -0.04 2.02 2.40 1i5iA1 GLN 67 HG2 -0.14 -0.10 0.05 -0.04 2.40 2.18 1i5iA1 GLN 67 HG3 -0.01 -0.14 0.12 -0.04 2.39 2.32 1i5iA1 GLN 67 HE21 -0.02 -0.00 0.06 -0.04 6.97 6.97 1i5iA1 GLN 67 HE22 0.00 0.08 0.11 -0.04 7.69 7.84 1i5iA1 TRP 68 H -0.55 0.25 -0.38 -0.55 7.97 6.75 1i5iA1 TRP 68 HA 0.09 0.27 0.87 -0.75 4.62 5.10 1i5iA1 TRP 68 HB2 -0.11 0.03 0.02 -0.04 3.23 3.13 1i5iA1 TRP 68 HB3 -0.31 -0.03 -0.13 -0.04 3.23 2.72 1i5iA1 TRP 68 HD1 -0.63 0.02 -0.33 -0.04 7.22 6.23 1i5iA1 TRP 68 HE1 -0.43 -0.01 -0.11 -0.04 10.20 9.62 1i5iA1 TRP 68 HE3 -0.19 -0.00 -0.17 -0.04 7.59 7.19 1i5iA1 TRP 68 HZ2 0.01 0.11 -0.20 -0.04 7.44 7.33 1i5iA1 TRP 68 HZ3 0.04 -0.01 -0.27 -0.04 7.13 6.85 1i5iA1 TRP 68 HH2 0.06 -0.07 -0.65 -0.04 7.19 6.48 1i5iA1 MET 69 H -0.09 0.31 -0.40 -0.55 8.47 7.73 1i5iA1 MET 69 HA 0.02 0.05 0.28 -0.75 4.52 4.12 1i5iA1 MET 69 HB2 0.32 0.21 0.13 -0.04 2.15 2.77 1i5iA1 MET 69 HB3 0.22 -0.08 0.17 -0.04 2.03 2.30 1i5iA1 MET 69 HG2 0.21 0.02 -0.37 -0.04 2.63 2.46 1i5iA1 MET 69 HG3 0.20 -0.01 -0.04 -0.04 2.56 2.67 1i5iA1 MET 69 HE3 0.06 -0.02 0.04 -0.04 2.10 2.14 1i5iA1 GLY 70 H -0.44 0.34 -0.08 -0.55 8.43 7.71 1i5iA1 GLY 70 HA2 -0.63 0.04 0.35 -0.51 4.01 3.27 1i5iA1 GLY 70 HA3 -0.26 0.05 0.20 -0.51 4.01 3.49 1i5iA1 PHE 71 H 0.36 0.11 0.17 -0.55 8.34 8.43 1i5iA1 PHE 71 HA -0.00 0.12 0.54 -0.75 4.62 4.52 1i5iA1 PHE 71 HB2 -0.57 0.04 0.14 -0.04 3.15 2.72 1i5iA1 PHE 71 HB3 -0.26 -0.05 0.14 -0.04 3.06 2.85 1i5iA1 PHE 71 HD2 -0.06 0.00 -0.03 -0.04 7.28 7.15 1i5iA1 PHE 71 HE2 0.05 -0.01 0.00 -0.04 7.38 7.38 1i5iA1 PHE 71 HZ 0.06 -0.01 0.01 -0.04 7.32 7.34 1i5iA1 ASN 72 H -0.04 0.13 0.01 -0.55 8.53 8.08 1i5iA1 ASN 72 HA -0.69 0.16 0.39 -0.75 4.76 3.87 1i5iA1 ASN 72 HB2 -0.20 -0.14 0.18 -0.04 2.88 2.69 1i5iA1 ASN 72 HB3 -0.25 0.16 -0.00 -0.04 2.79 2.66 1i5iA1 ASN 72 HD21 0.20 0.04 -0.02 -0.04 7.03 7.21 1i5iA1 ASN 72 HD22 0.13 0.04 -0.03 -0.04 7.74 7.83 1i5iA1 ASP 73 H -0.30 0.17 0.08 -0.55 8.40 7.80 1i5iA1 ASP 73 HA -0.19 0.33 0.84 -0.75 4.63 4.86 1i5iA1 ASP 73 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1i5iA1 ASP 73 HB3 -0.19 -0.04 0.03 -0.04 2.70 2.46 1i5iA1 SER 74 H 0.03 0.10 -0.43 -0.55 8.46 7.61 1i5iA1 SER 74 HA 0.11 0.18 0.92 -0.75 4.49 4.94 1i5iA1 SER 74 HB2 0.07 -0.01 -0.00 -0.04 3.95 3.97 1i5iA1 SER 74 HB3 0.12 -0.11 0.11 -0.04 3.93 4.01 1i5iA1 ILE 75 H 0.18 0.24 -0.06 -0.55 8.25 8.07 1i5iA1 ILE 75 HA 0.19 0.27 0.66 -0.75 4.18 4.55 1i5iA1 ILE 75 HB 0.21 -0.02 -0.01 -0.04 1.89 2.03 1i5iA1 ILE 75 HG12 0.22 -0.07 -0.58 -0.04 1.49 1.02 1i5iA1 ILE 75 HG13 0.05 -0.03 -0.23 -0.04 1.21 0.97 1i5iA1 ILE 75 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.72 1i5iA1 ILE 75 HD13 0.17 0.03 -0.20 -0.04 0.88 0.84 1i5iA1 ARG 76 H 0.12 0.76 0.03 -0.55 8.46 8.82 1i5iA1 ARG 76 HA -0.14 0.13 0.82 -0.75 4.34 4.40 1i5iA1 ARG 76 HB2 0.03 0.08 -0.41 -0.04 1.90 1.56 1i5iA1 ARG 76 HB3 -0.05 -0.10 -0.01 -0.04 1.80 1.59 1i5iA1 ARG 76 HG2 -0.11 -0.05 -0.06 -0.04 1.67 1.41 1i5iA1 ARG 76 HG3 -0.01 -0.03 -0.40 -0.04 1.67 1.19 1i5iA1 ARG 76 HD2 0.01 0.16 0.10 -0.04 3.22 3.45 1i5iA1 ARG 76 HD3 -0.04 -0.07 0.05 -0.04 3.22 3.12 1i5iA1 SER 77 H 0.16 0.37 0.07 -0.55 8.46 8.51 1i5iA1 SER 77 HA 0.11 0.14 0.32 -0.75 4.49 4.31 1i5iA1 SER 77 HB2 -0.06 0.03 0.14 -0.04 3.95 4.01 1i5iA1 SER 77 HB3 -0.14 0.13 0.09 -0.04 3.93 3.97 1i5iA1 CYS 78 H 0.40 0.49 0.29 -0.55 8.50 9.14 1i5iA1 CYS 78 HA 0.54 0.32 0.94 -0.75 4.58 5.63 1i5iA1 CYS 78 HB2 0.60 0.03 -0.12 -0.04 2.97 3.44 1i5iA1 CYS 78 HB3 0.40 -0.01 -0.21 -0.04 2.97 3.11 1i5iA1 ARG 79 H 0.46 0.59 0.25 -0.55 8.46 9.20 1i5iA1 ARG 79 HA 0.15 0.05 0.88 -0.75 4.34 4.67 1i5iA1 ARG 79 HB2 0.26 0.08 0.09 -0.04 1.90 2.29 1i5iA1 ARG 79 HB3 0.02 0.03 -0.17 -0.04 1.80 1.64 1i5iA1 ARG 79 HG2 -0.29 -0.02 -0.00 -0.04 1.67 1.32 1i5iA1 ARG 79 HG3 -0.59 -0.02 -0.24 -0.04 1.67 0.78 1i5iA1 ARG 79 HD2 -0.13 0.03 -0.10 -0.04 3.22 2.98 1i5iA1 ARG 79 HD3 -0.11 0.01 -0.10 -0.04 3.22 2.98 1i5iA1 LEU 80 H -0.09 0.11 -0.00 -0.55 8.37 7.84 1i5iA1 LEU 80 HA -1.15 0.21 0.73 -0.75 4.35 3.37 1i5iA1 LEU 80 HB2 -1.07 0.02 -0.21 -0.04 1.64 0.34 1i5iA1 LEU 80 HB3 -0.30 -0.10 0.07 -0.04 1.64 1.26 1i5iA1 LEU 80 HG -0.36 -0.03 -0.38 -0.04 1.64 0.84 1i5iA1 LEU 80 HD13 -0.91 0.04 -0.06 -0.04 0.93 -0.04 1i5iA1 LEU 80 HD23 -0.19 0.02 -0.06 -0.04 0.89 0.63 1i5iA1 ILE 81 H -0.34 0.69 0.21 -0.55 8.25 8.26 1i5iA1 ILE 81 HA -0.08 0.11 0.47 -0.75 4.18 3.92 1i5iA1 ILE 81 HB -0.03 -0.04 -0.02 -0.04 1.89 1.76 1i5iA1 ILE 81 HG12 0.01 0.00 -0.19 -0.04 1.49 1.27 1i5iA1 ILE 81 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.99 1i5iA1 ILE 81 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1i5iA1 ILE 81 HD13 0.14 -0.02 -0.33 -0.04 0.88 0.63 1i5iA1 PRO 82 HA -0.07 -0.01 0.39 -0.51 4.44 4.25 1i5iA1 PRO 82 HB2 -0.01 0.01 0.01 -0.04 2.28 2.24 1i5iA1 PRO 82 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1i5iA1 PRO 82 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1i5iA1 PRO 82 HG3 -0.05 0.06 0.11 -0.04 2.03 2.12 1i5iA1 PRO 82 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 1i5iA1 PRO 82 HD3 -0.06 0.27 0.34 -0.04 3.65 4.15 1i5iA1 GLN 83 H -0.03 0.07 0.20 -0.55 8.47 8.16 1i5iA1 GLN 83 HA 0.03 0.10 0.54 -0.75 4.36 4.27 1i5iA1 GLN 83 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1i5iA1 GLN 83 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.08 1i5iA1 GLN 83 HG2 -0.01 -0.01 -0.38 -0.04 2.40 1.96 1i5iA1 GLN 83 HG3 0.03 0.00 0.03 -0.04 2.39 2.40 1i5iA1 GLN 83 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1i5iA1 GLN 83 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 1i5iA1 HIS 84 H 0.12 0.24 0.22 -0.55 8.41 8.44 1i5iA1 HIS 84 HA -0.13 0.15 0.94 -0.75 4.63 4.84 1i5iA1 HIS 84 HB2 -0.21 0.02 0.00 -0.04 3.26 3.03 1i5iA1 HIS 84 HB3 -0.45 0.02 0.14 -0.04 3.20 2.86 1i5iA1 HIS 84 HD2 -2.11 -0.02 -0.48 -0.04 6.97 4.31 1i5iA1 HIS 84 HE1 -0.15 -0.03 -0.01 -0.04 7.75 7.51 1i5iA1 THR 85 H -0.39 0.19 0.12 -0.55 8.28 7.65 1i5iA1 THR 85 HA -0.21 0.16 0.89 -0.75 4.39 4.48 1i5iA1 THR 85 HB -0.13 0.00 0.01 -0.04 4.32 4.16 1i5iA1 THR 85 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 1i5iA1 GLY 86 H -0.16 0.17 0.16 -0.55 8.43 8.06 1i5iA1 GLY 86 HA2 -0.09 -0.00 0.30 -0.51 4.01 3.71 1i5iA1 GLY 86 HA3 -0.19 0.15 0.85 -0.51 4.01 4.31 1i5iA1 THR 87 H -0.01 0.13 0.11 -0.55 8.28 7.96 1i5iA1 THR 87 HA 0.14 0.11 0.56 -0.75 4.39 4.45 1i5iA1 THR 87 HB 0.09 -0.01 0.02 -0.04 4.32 4.37 1i5iA1 THR 87 HG23 0.12 0.06 -0.07 -0.04 1.22 1.29 1i5iA1 PHE 88 H 0.39 0.19 0.19 -0.55 8.34 8.56 1i5iA1 PHE 88 HA 0.08 0.15 0.53 -0.75 4.62 4.63 1i5iA1 PHE 88 HB2 -0.20 0.00 0.03 -0.04 3.15 2.95 1i5iA1 PHE 88 HB3 -0.38 0.04 -0.11 -0.04 3.06 2.57 1i5iA1 PHE 88 HD2 -0.39 0.04 -0.03 -0.04 7.28 6.86 1i5iA1 PHE 88 HE2 -0.16 0.01 0.05 -0.04 7.38 7.24 1i5iA1 PHE 88 HZ -0.07 0.08 0.05 -0.04 7.32 7.33 1i5iA1 ARG 89 H 0.42 0.56 0.25 -0.55 8.46 9.14 1i5iA1 ARG 89 HA 0.31 0.32 0.94 -0.75 4.34 5.15 1i5iA1 ARG 89 HB2 0.14 0.04 -0.35 -0.04 1.90 1.70 1i5iA1 ARG 89 HB3 0.10 -0.08 0.00 -0.04 1.80 1.78 1i5iA1 ARG 89 HG2 0.02 -0.04 -0.25 -0.04 1.67 1.36 1i5iA1 ARG 89 HG3 0.06 0.04 -0.03 -0.04 1.67 1.69 1i5iA1 ARG 89 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.07 1i5iA1 ARG 89 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.09 1i5iA1 MET 90 H -0.07 0.64 0.38 -0.55 8.47 8.87 1i5iA1 MET 90 HA -0.16 0.17 0.83 -0.75 4.52 4.61 1i5iA1 MET 90 HB2 -0.50 -0.00 -0.08 -0.04 2.15 1.52 1i5iA1 MET 90 HB3 -0.63 0.05 -0.06 -0.04 2.03 1.35 1i5iA1 MET 90 HG2 -1.69 0.04 -0.20 -0.04 2.63 0.74 1i5iA1 MET 90 HG3 -0.76 -0.07 -0.15 -0.04 2.56 1.54 1i5iA1 MET 90 HE3 -0.56 -0.00 -0.28 -0.04 2.10 1.21 1i5iA1 ARG 91 H -0.22 0.52 0.32 -0.55 8.46 8.53 1i5iA1 ARG 91 HA -0.29 0.28 1.10 -0.75 4.34 4.67 1i5iA1 ARG 91 HB2 -0.25 -0.08 0.11 -0.04 1.90 1.64 1i5iA1 ARG 91 HB3 -0.48 0.06 -0.05 -0.04 1.80 1.29 1i5iA1 ARG 91 HG2 -0.16 0.01 -0.13 -0.04 1.67 1.35 1i5iA1 ARG 91 HG3 -0.13 -0.09 -0.30 -0.04 1.67 1.11 1i5iA1 ARG 91 HD2 -0.08 -0.00 -0.06 -0.04 3.22 3.04 1i5iA1 ARG 91 HD3 -0.10 0.02 -0.08 -0.04 3.22 3.02 1i5iA1 ILE 92 H -0.39 0.72 0.36 -0.55 8.25 8.39 1i5iA1 ILE 92 HA -0.18 0.19 1.13 -0.75 4.18 4.56 1i5iA1 ILE 92 HB -0.21 0.03 0.03 -0.04 1.89 1.70 1i5iA1 ILE 92 HG12 -0.47 0.07 0.02 -0.04 1.49 1.07 1i5iA1 ILE 92 HG13 -0.35 -0.08 -0.07 -0.04 1.21 0.68 1i5iA1 ILE 92 HG23 -0.36 -0.01 -0.19 -0.04 0.93 0.32 1i5iA1 ILE 92 HD13 -0.57 0.00 -0.15 -0.04 0.88 0.13 1i5iA1 TYR 93 H 0.11 0.45 0.31 -0.55 8.29 8.61 1i5iA1 TYR 93 HA -0.02 0.33 1.02 -0.75 4.56 5.13 1i5iA1 TYR 93 HB2 0.10 -0.01 -0.03 -0.04 3.06 3.08 1i5iA1 TYR 93 HB3 0.07 0.25 -0.12 -0.04 2.98 3.14 1i5iA1 TYR 93 HD2 -0.08 0.12 -0.48 -0.04 7.15 6.68 1i5iA1 TYR 93 HE2 -0.44 -0.02 -0.18 -0.04 6.85 6.16 1i5iA1 GLU 94 H 0.13 0.57 0.13 -0.55 8.60 8.88 1i5iA1 GLU 94 HA 0.11 0.04 0.55 -0.75 4.29 4.24 1i5iA1 GLU 94 HB2 0.10 -0.08 0.31 -0.04 2.09 2.38 1i5iA1 GLU 94 HB3 0.08 -0.02 0.05 -0.04 1.99 2.06 1i5iA1 GLU 94 HG2 0.07 0.06 0.12 -0.04 2.34 2.55 1i5iA1 GLU 94 HG3 0.06 0.05 0.15 -0.04 2.34 2.57 1i5iA1 ARG 95 H 0.16 0.70 -0.00 -0.55 8.46 8.77 1i5iA1 ARG 95 HA 0.06 0.13 0.75 -0.75 4.34 4.53 1i5iA1 ARG 95 HB2 0.05 -0.01 -0.21 -0.04 1.90 1.69 1i5iA1 ARG 95 HB3 0.00 -0.05 0.05 -0.04 1.80 1.77 1i5iA1 ARG 95 HG2 -0.00 0.05 -0.19 -0.04 1.67 1.49 1i5iA1 ARG 95 HG3 0.05 -0.08 -0.19 -0.04 1.67 1.40 1i5iA1 ARG 95 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1i5iA1 ARG 95 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1i5iA1 ASP 96 H 0.04 0.05 0.11 -0.55 8.40 8.06 1i5iA1 ASP 96 HA 0.17 0.28 0.31 -0.75 4.63 4.64 1i5iA1 ASP 96 HB2 0.04 0.22 0.39 -0.04 2.71 3.32 1i5iA1 ASP 96 HB3 0.13 -0.06 0.26 -0.04 2.70 2.98 1i5iA1 ASP 97 H -0.01 0.71 0.38 -0.55 8.40 8.93 1i5iA1 ASP 97 HA -0.26 -0.03 0.38 -0.75 4.63 3.96 1i5iA1 ASP 97 HB2 -0.07 -0.07 -0.33 -0.04 2.71 2.20 1i5iA1 ASP 97 HB3 -0.07 0.08 0.10 -0.04 2.70 2.78 1i5iA1 PHE 98 H 0.15 0.09 -0.36 -0.55 8.34 7.66 1i5iA1 PHE 98 HA -1.27 0.02 0.09 -0.75 4.62 2.72 1i5iA1 PHE 98 HB2 -0.30 0.22 -0.24 -0.04 3.15 2.80 1i5iA1 PHE 98 HB3 -0.69 -0.01 0.09 -0.04 3.06 2.41 1i5iA1 PHE 98 HD2 -0.21 0.02 -0.13 -0.04 7.28 6.92 1i5iA1 PHE 98 HE2 0.05 0.05 -0.22 -0.04 7.38 7.21 1i5iA1 PHE 98 HZ 0.06 -0.06 -0.09 -0.04 7.32 7.19 1i5iA1 ARG 99 H 0.02 0.29 -0.42 -0.55 8.46 7.79 1i5iA1 ARG 99 HA 0.06 0.22 0.87 -0.75 4.34 4.73 1i5iA1 ARG 99 HB2 0.03 0.09 -0.12 -0.04 1.90 1.86 1i5iA1 ARG 99 HB3 0.04 -0.13 0.01 -0.04 1.80 1.67 1i5iA1 ARG 99 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1i5iA1 ARG 99 HG3 -0.01 0.21 -0.35 -0.04 1.67 1.47 1i5iA1 ARG 99 HD2 0.00 -0.08 -0.04 -0.04 3.22 3.07 1i5iA1 ARG 99 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1i5iA1 GLY 100 H 0.08 0.11 0.10 -0.55 8.43 8.18 1i5iA1 GLY 100 HA2 0.07 0.03 0.35 -0.51 4.01 3.95 1i5iA1 GLY 100 HA3 0.09 0.01 0.61 -0.51 4.01 4.21 1i5iA1 GLN 101 H 0.07 0.08 0.18 -0.55 8.47 8.25 1i5iA1 GLN 101 HA 0.05 0.04 0.42 -0.75 4.36 4.11 1i5iA1 GLN 101 HB2 0.04 -0.02 0.15 -0.04 2.15 2.27 1i5iA1 GLN 101 HB3 0.04 -0.01 0.11 -0.04 2.02 2.11 1i5iA1 GLN 101 HG2 0.02 0.04 -0.19 -0.04 2.40 2.23 1i5iA1 GLN 101 HG3 0.01 0.01 0.08 -0.04 2.39 2.45 1i5iA1 GLN 101 HE21 0.03 -0.02 0.01 -0.04 6.97 6.96 1i5iA1 GLN 101 HE22 0.04 0.06 0.00 -0.04 7.69 7.75 1i5iA1 MET 102 H -0.02 0.12 0.22 -0.55 8.47 8.24 1i5iA1 MET 102 HA -0.40 0.39 1.03 -0.75 4.52 4.78 1i5iA1 MET 102 HB2 -0.20 0.06 -0.04 -0.04 2.15 1.93 1i5iA1 MET 102 HB3 -0.14 -0.07 0.08 -0.04 2.03 1.86 1i5iA1 MET 102 HG2 -1.04 0.13 -0.08 -0.04 2.63 1.60 1i5iA1 MET 102 HG3 -0.63 -0.03 -0.12 -0.04 2.56 1.74 1i5iA1 MET 102 HE3 -0.07 -0.00 -0.09 -0.04 2.10 1.90 1i5iA1 SER 103 H -0.33 0.62 0.30 -0.55 8.46 8.50 1i5iA1 SER 103 HA -0.07 0.14 0.81 -0.75 4.49 4.62 1i5iA1 SER 103 HB2 -0.33 -0.05 0.02 -0.04 3.95 3.54 1i5iA1 SER 103 HB3 0.12 0.05 0.01 -0.04 3.93 4.07 1i5iA1 GLU 104 H -0.04 0.17 0.15 -0.55 8.60 8.33 1i5iA1 GLU 104 HA -0.16 0.23 1.05 -0.75 4.29 4.65 1i5iA1 GLU 104 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 1i5iA1 GLU 104 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1i5iA1 GLU 104 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1i5iA1 GLU 104 HG3 -0.07 0.07 -0.05 -0.04 2.34 2.24 1i5iA1 ILE 105 H -0.15 0.90 0.43 -0.55 8.25 8.88 1i5iA1 ILE 105 HA 0.08 0.14 0.99 -0.75 4.18 4.63 1i5iA1 ILE 105 HB -0.34 -0.01 0.01 -0.04 1.89 1.51 1i5iA1 ILE 105 HG12 -0.04 0.07 -0.28 -0.04 1.49 1.19 1i5iA1 ILE 105 HG13 -0.32 0.02 -0.30 -0.04 1.21 0.56 1i5iA1 ILE 105 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.86 1i5iA1 ILE 105 HD13 -0.36 -0.01 -0.16 -0.04 0.88 0.32 1i5iA1 THR 106 H 0.19 0.05 0.18 -0.55 8.28 8.16 1i5iA1 THR 106 HA 0.45 0.35 0.88 -0.75 4.39 5.31 1i5iA1 THR 106 HB 0.18 0.02 0.22 -0.04 4.32 4.69 1i5iA1 THR 106 HG23 0.13 -0.01 -0.19 -0.04 1.22 1.10 1i5iA1 ASP 107 H 0.27 0.04 0.13 -0.55 8.40 8.29 1i5iA1 ASP 107 HA 0.05 0.19 0.68 -0.75 4.63 4.80 1i5iA1 ASP 107 HB2 0.07 0.02 0.16 -0.04 2.71 2.92 1i5iA1 ASP 107 HB3 0.07 0.07 0.08 -0.04 2.70 2.87 1i5iA1 ASP 108 H 0.01 0.12 0.15 -0.55 8.40 8.13 1i5iA1 ASP 108 HA 0.17 0.07 0.51 -0.75 4.63 4.63 1i5iA1 ASP 108 HB2 0.05 -0.00 0.14 -0.04 2.71 2.86 1i5iA1 ASP 108 HB3 0.16 0.05 0.09 -0.04 2.70 2.96 1i5iA1 CYS 109 H 0.26 0.89 0.31 -0.55 8.50 9.40 1i5iA1 CYS 109 HA 0.11 0.22 0.94 -0.75 4.58 5.09 1i5iA1 CYS 109 HB2 0.17 0.12 -0.17 -0.04 2.97 3.05 1i5iA1 CYS 109 HB3 0.11 -0.10 0.16 -0.04 2.97 3.10 1i5iA1 PRO 110 HA -0.72 0.04 0.52 -0.51 4.44 3.76 1i5iA1 PRO 110 HB2 -0.15 0.03 0.02 -0.04 2.28 2.14 1i5iA1 PRO 110 HB3 -0.25 0.06 0.11 -0.04 2.02 1.90 1i5iA1 PRO 110 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 1i5iA1 PRO 110 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 1i5iA1 PRO 110 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1i5iA1 PRO 110 HD3 0.09 0.27 -0.11 -0.04 3.65 3.87 1i5iA1 SER 111 H -0.04 0.15 -0.33 -0.55 8.46 7.70 1i5iA1 SER 111 HA -0.06 0.33 0.80 -0.75 4.49 4.81 1i5iA1 SER 111 HB2 -0.08 0.12 -0.14 -0.04 3.95 3.81 1i5iA1 SER 111 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.96 1i5iA1 LEU 112 H 0.00 0.67 0.19 -0.55 8.37 8.68 1i5iA1 LEU 112 HA 0.28 0.06 0.44 -0.75 4.35 4.37 1i5iA1 LEU 112 HB2 0.00 0.20 -0.01 -0.04 1.64 1.80 1i5iA1 LEU 112 HB3 0.03 0.06 -0.14 -0.04 1.64 1.55 1i5iA1 LEU 112 HG -0.00 -0.06 -0.08 -0.04 1.64 1.46 1i5iA1 LEU 112 HD13 -0.06 0.00 -0.32 -0.04 0.93 0.51 1i5iA1 LEU 112 HD23 -0.23 0.01 -0.21 -0.04 0.89 0.43 1i5iA1 GLN 113 H 0.01 0.17 0.05 -0.55 8.47 8.16 1i5iA1 GLN 113 HA 0.02 0.03 0.45 -0.75 4.36 4.10 1i5iA1 GLN 113 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.23 1i5iA1 GLN 113 HB3 -0.02 0.04 -0.05 -0.04 2.02 1.94 1i5iA1 GLN 113 HG2 0.03 -0.04 -0.12 -0.04 2.40 2.23 1i5iA1 GLN 113 HG3 0.02 0.11 0.05 -0.04 2.39 2.52 1i5iA1 GLN 113 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1i5iA1 GLN 113 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.66 1i5iA1 ASP 114 H -0.05 0.05 -0.29 -0.55 8.40 7.55 1i5iA1 ASP 114 HA -0.16 0.07 0.30 -0.75 4.63 4.09 1i5iA1 ASP 114 HB2 -0.07 0.06 0.11 -0.04 2.71 2.77 1i5iA1 ASP 114 HB3 -0.09 0.04 -0.05 -0.04 2.70 2.56 1i5iA1 ARG 115 H -0.08 0.23 -0.24 -0.55 8.46 7.82 1i5iA1 ARG 115 HA -0.31 0.17 0.69 -0.75 4.34 4.13 1i5iA1 ARG 115 HB2 -0.13 -0.00 0.08 -0.04 1.90 1.81 1i5iA1 ARG 115 HB3 -0.36 -0.00 0.00 -0.04 1.80 1.40 1i5iA1 ARG 115 HG2 -1.00 0.00 -0.00 -0.04 1.67 0.63 1i5iA1 ARG 115 HG3 -0.38 0.02 0.11 -0.04 1.67 1.38 1i5iA1 ARG 115 HD2 -0.12 -0.01 0.02 -0.04 3.22 3.06 1i5iA1 ARG 115 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 1i5iA1 PHE 116 H 0.00 0.52 0.04 -0.55 8.34 8.34 1i5iA1 PHE 116 HA 0.03 0.19 0.86 -0.75 4.62 4.95 1i5iA1 PHE 116 HB2 -0.03 0.02 -0.03 -0.04 3.15 3.07 1i5iA1 PHE 116 HB3 0.00 -0.03 0.02 -0.04 3.06 3.02 1i5iA1 PHE 116 HD2 -0.04 -0.01 -0.03 -0.04 7.28 7.16 1i5iA1 PHE 116 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.18 1i5iA1 PHE 116 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.14 1i5iA1 HIS 117 H -0.18 0.32 0.07 -0.55 8.41 8.08 1i5iA1 HIS 117 HA 0.04 0.13 0.44 -0.75 4.63 4.49 1i5iA1 HIS 117 HB2 0.04 0.16 0.16 -0.04 3.26 3.59 1i5iA1 HIS 117 HB3 0.03 -0.09 0.20 -0.04 3.20 3.29 1i5iA1 HIS 117 HD2 -0.01 0.02 -0.37 -0.04 6.97 6.57 1i5iA1 HIS 117 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 1i5iA1 LEU 118 H 0.10 0.18 -0.25 -0.55 8.37 7.86 1i5iA1 LEU 118 HA 0.08 0.17 0.87 -0.75 4.35 4.71 1i5iA1 LEU 118 HB2 0.05 -0.08 -0.18 -0.04 1.64 1.39 1i5iA1 LEU 118 HB3 0.03 0.08 -0.11 -0.04 1.64 1.60 1i5iA1 LEU 118 HG 0.15 0.19 -0.53 -0.04 1.64 1.41 1i5iA1 LEU 118 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1i5iA1 LEU 118 HD23 0.07 0.03 0.03 -0.04 0.89 0.98 1i5iA1 THR 119 H 0.05 0.11 0.16 -0.55 8.28 8.06 1i5iA1 THR 119 HA 0.02 0.23 0.94 -0.75 4.39 4.82 1i5iA1 THR 119 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 1i5iA1 THR 119 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 1i5iA1 GLU 120 H 0.04 0.07 0.17 -0.55 8.60 8.33 1i5iA1 GLU 120 HA -0.03 0.32 0.97 -0.75 4.29 4.79 1i5iA1 GLU 120 HB2 0.10 -0.01 0.00 -0.04 2.09 2.14 1i5iA1 GLU 120 HB3 -0.18 0.01 -0.11 -0.04 1.99 1.67 1i5iA1 GLU 120 HG2 -0.03 0.05 -0.34 -0.04 2.34 1.99 1i5iA1 GLU 120 HG3 0.03 -0.11 -0.31 -0.04 2.34 1.91 1i5iA1 VAL 121 H -0.04 0.65 0.22 -0.55 8.24 8.53 1i5iA1 VAL 121 HA 0.06 0.25 0.79 -0.75 4.13 4.48 1i5iA1 VAL 121 HB -0.03 0.01 0.04 -0.04 2.12 2.10 1i5iA1 VAL 121 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 1i5iA1 VAL 121 HG23 -0.12 0.00 -0.24 -0.04 0.95 0.56 1i5iA1 HIS 122 H 0.26 0.57 0.06 -0.55 8.41 8.76 1i5iA1 HIS 122 HA 0.24 0.06 0.69 -0.75 4.63 4.86 1i5iA1 HIS 122 HB2 0.12 0.35 -0.05 -0.04 3.26 3.64 1i5iA1 HIS 122 HB3 0.12 -0.16 -0.02 -0.04 3.20 3.10 1i5iA1 HIS 122 HD2 0.07 0.25 -0.06 -0.04 6.97 7.18 1i5iA1 HIS 122 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1i5iA1 SER 123 H 0.33 0.23 -0.15 -0.55 8.46 8.33 1i5iA1 SER 123 HA 0.51 0.13 0.24 -0.75 4.49 4.62 1i5iA1 SER 123 HB2 0.41 -0.00 0.14 -0.04 3.95 4.46 1i5iA1 SER 123 HB3 0.24 0.17 0.07 -0.04 3.93 4.37 1i5iA1 LEU 124 H 0.53 0.59 0.26 -0.55 8.37 9.20 1i5iA1 LEU 124 HA 0.14 0.25 0.79 -0.75 4.35 4.77 1i5iA1 LEU 124 HB2 -0.20 0.05 -0.04 -0.04 1.64 1.41 1i5iA1 LEU 124 HB3 -0.13 -0.02 -0.14 -0.04 1.64 1.31 1i5iA1 LEU 124 HG 0.18 -0.06 -0.00 -0.04 1.64 1.72 1i5iA1 LEU 124 HD13 -0.39 -0.00 -0.30 -0.04 0.93 0.20 1i5iA1 LEU 124 HD23 -1.01 0.00 -0.20 -0.04 0.89 -0.36 1i5iA1 ASN 125 H -0.09 0.64 0.29 -0.55 8.53 8.82 1i5iA1 ASN 125 HA 0.22 0.20 1.03 -0.75 4.76 5.45 1i5iA1 ASN 125 HB2 -0.51 -0.02 -0.07 -0.04 2.88 2.25 1i5iA1 ASN 125 HB3 -0.13 -0.07 0.16 -0.04 2.79 2.71 1i5iA1 ASN 125 HD21 0.11 0.02 -0.12 -0.04 7.03 7.00 1i5iA1 ASN 125 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.57 1i5iA1 VAL 126 H 0.21 0.57 0.20 -0.55 8.24 8.66 1i5iA1 VAL 126 HA -0.09 0.05 0.79 -0.75 4.13 4.12 1i5iA1 VAL 126 HB 0.23 0.07 0.14 -0.04 2.12 2.52 1i5iA1 VAL 126 HG13 0.18 -0.02 -0.41 -0.04 0.97 0.68 1i5iA1 VAL 126 HG23 -0.16 -0.03 -0.21 -0.04 0.95 0.51 1i5iA1 LEU 127 H 0.01 0.41 0.38 -0.55 8.37 8.62 1i5iA1 LEU 127 HA 0.04 0.06 0.57 -0.75 4.35 4.26 1i5iA1 LEU 127 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 1i5iA1 LEU 127 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 1i5iA1 LEU 127 HG -0.01 0.06 -0.12 -0.04 1.64 1.53 1i5iA1 LEU 127 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1i5iA1 LEU 127 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1i5iA1 GLU 128 H 0.11 0.57 0.30 -0.55 8.60 9.03 1i5iA1 GLU 128 HA -0.13 0.12 0.89 -0.75 4.29 4.41 1i5iA1 GLU 128 HB2 0.04 -0.13 0.08 -0.04 2.09 2.04 1i5iA1 GLU 128 HB3 -0.22 0.21 0.06 -0.04 1.99 2.00 1i5iA1 GLU 128 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1i5iA1 GLU 128 HG3 -0.01 0.18 -0.25 -0.04 2.34 2.21 1i5iA1 GLY 129 H -0.54 0.10 0.10 -0.55 8.43 7.55 1i5iA1 GLY 129 HA2 -0.56 0.02 0.33 -0.51 4.01 3.29 1i5iA1 GLY 129 HA3 -0.70 0.07 0.37 -0.51 4.01 3.24 1i5iA1 SER 130 H 0.10 0.15 0.19 -0.55 8.46 8.36 1i5iA1 SER 130 HA 0.20 0.32 0.89 -0.75 4.49 5.15 1i5iA1 SER 130 HB2 0.03 -0.01 0.10 -0.04 3.95 4.03 1i5iA1 SER 130 HB3 0.03 0.03 -0.01 -0.04 3.93 3.94 1i5iA1 TRP 131 H 0.27 0.76 0.34 -0.55 7.97 8.80 1i5iA1 TRP 131 HA -0.15 0.13 1.02 -0.75 4.62 4.87 1i5iA1 TRP 131 HB2 -0.14 -0.02 -0.10 -0.04 3.23 2.93 1i5iA1 TRP 131 HB3 -0.13 -0.03 -0.09 -0.04 3.23 2.95 1i5iA1 TRP 131 HD1 0.01 0.13 -0.43 -0.04 7.22 6.89 1i5iA1 TRP 131 HE1 0.10 0.24 -0.20 -0.04 10.20 10.30 1i5iA1 TRP 131 HE3 -0.08 -0.07 -0.46 -0.04 7.59 6.94 1i5iA1 TRP 131 HZ2 0.11 -0.00 -0.59 -0.04 7.44 6.92 1i5iA1 TRP 131 HZ3 -0.04 0.13 -0.40 -0.04 7.13 6.78 1i5iA1 TRP 131 HH2 0.02 -0.09 -0.56 -0.04 7.19 6.51 1i5iA1 VAL 132 H 0.00 0.66 0.28 -0.55 8.24 8.63 1i5iA1 VAL 132 HA -0.15 0.24 0.95 -0.75 4.13 4.42 1i5iA1 VAL 132 HB -0.22 -0.04 0.05 -0.04 2.12 1.87 1i5iA1 VAL 132 HG13 -0.55 0.00 -0.25 -0.04 0.97 0.13 1i5iA1 VAL 132 HG23 -0.63 -0.00 -0.22 -0.04 0.95 0.06 1i5iA1 LEU 133 H -0.15 0.86 0.28 -0.55 8.37 8.81 1i5iA1 LEU 133 HA -0.04 0.14 0.93 -0.75 4.35 4.63 1i5iA1 LEU 133 HB2 -0.36 -0.03 -0.02 -0.04 1.64 1.19 1i5iA1 LEU 133 HB3 -0.16 0.00 0.10 -0.04 1.64 1.54 1i5iA1 LEU 133 HG -0.22 0.03 -0.00 -0.04 1.64 1.40 1i5iA1 LEU 133 HD13 -1.08 -0.01 -0.13 -0.04 0.93 -0.34 1i5iA1 LEU 133 HD23 -0.02 0.00 -0.32 -0.04 0.89 0.51 1i5iA1 TYR 134 H 0.22 0.61 0.31 -0.55 8.29 8.88 1i5iA1 TYR 134 HA 0.08 0.38 1.02 -0.75 4.56 5.29 1i5iA1 TYR 134 HB2 0.07 -0.12 0.11 -0.04 3.06 3.08 1i5iA1 TYR 134 HB3 0.08 0.22 0.02 -0.04 2.98 3.26 1i5iA1 TYR 134 HD2 0.17 0.08 -0.40 -0.04 7.15 6.96 1i5iA1 TYR 134 HE2 0.12 0.02 -0.17 -0.04 6.85 6.79 1i5iA1 GLU 135 H 0.18 0.60 0.21 -0.55 8.60 9.05 1i5iA1 GLU 135 HA 0.16 0.19 0.40 -0.75 4.29 4.28 1i5iA1 GLU 135 HB2 0.22 0.03 0.17 -0.04 2.09 2.48 1i5iA1 GLU 135 HB3 0.15 -0.13 0.26 -0.04 1.99 2.23 1i5iA1 GLU 135 HG2 0.09 0.02 -0.20 -0.04 2.34 2.21 1i5iA1 GLU 135 HG3 0.11 0.01 0.05 -0.04 2.34 2.47 1i5iA1 MET 136 H 0.16 0.42 -0.22 -0.55 8.47 8.28 1i5iA1 MET 136 HA 0.05 0.18 0.88 -0.75 4.52 4.88 1i5iA1 MET 136 HB2 0.09 0.03 -0.36 -0.04 2.15 1.86 1i5iA1 MET 136 HB3 0.04 0.10 -0.11 -0.04 2.03 2.03 1i5iA1 MET 136 HG2 0.04 0.02 -0.03 -0.04 2.63 2.63 1i5iA1 MET 136 HG3 0.07 0.02 -0.36 -0.04 2.56 2.24 1i5iA1 MET 136 HE3 0.07 -0.00 -0.19 -0.04 2.10 1.93 1i5iA1 PRO 137 HA -0.11 0.17 0.33 -0.51 4.44 4.31 1i5iA1 PRO 137 HB2 -0.05 0.03 0.01 -0.04 2.28 2.22 1i5iA1 PRO 137 HB3 -0.07 0.01 0.23 -0.04 2.02 2.15 1i5iA1 PRO 137 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1i5iA1 PRO 137 HG3 -0.02 0.01 0.19 -0.04 2.03 2.17 1i5iA1 PRO 137 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 1i5iA1 PRO 137 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 1i5iA1 SER 138 H -0.34 0.88 0.40 -0.55 8.46 8.85 1i5iA1 SER 138 HA -0.54 -0.04 0.38 -0.75 4.49 3.54 1i5iA1 SER 138 HB2 -0.09 0.15 -0.31 -0.04 3.95 3.66 1i5iA1 SER 138 HB3 -0.07 0.01 0.18 -0.04 3.93 4.01 1i5iA1 TYR 139 H -0.58 0.06 -0.19 -0.55 8.29 7.03 1i5iA1 TYR 139 HA -1.14 -0.02 0.20 -0.75 4.56 2.85 1i5iA1 TYR 139 HB2 -0.37 0.15 0.03 -0.04 3.06 2.83 1i5iA1 TYR 139 HB3 -1.41 -0.00 0.01 -0.04 2.98 1.54 1i5iA1 TYR 139 HD2 -0.34 0.09 -0.24 -0.04 7.15 6.62 1i5iA1 TYR 139 HE2 -0.02 0.07 -0.23 -0.04 6.85 6.63 1i5iA1 ARG 140 H -0.01 0.29 -0.24 -0.55 8.46 7.95 1i5iA1 ARG 140 HA 0.15 0.22 0.79 -0.75 4.34 4.74 1i5iA1 ARG 140 HB2 0.04 0.06 -0.14 -0.04 1.90 1.81 1i5iA1 ARG 140 HB3 0.08 -0.12 0.03 -0.04 1.80 1.75 1i5iA1 ARG 140 HG2 0.06 -0.07 -0.01 -0.04 1.67 1.61 1i5iA1 ARG 140 HG3 0.04 0.22 -0.40 -0.04 1.67 1.49 1i5iA1 ARG 140 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1i5iA1 ARG 140 HD3 -0.01 0.24 -0.10 -0.04 3.22 3.30 1i5iA1 GLY 141 H 0.16 0.14 0.11 -0.55 8.43 8.29 1i5iA1 GLY 141 HA2 0.14 0.02 0.32 -0.51 4.01 3.98 1i5iA1 GLY 141 HA3 0.14 0.02 0.56 -0.51 4.01 4.22 1i5iA1 ARG 142 H 0.11 0.05 0.20 -0.55 8.46 8.26 1i5iA1 ARG 142 HA -0.02 0.11 0.54 -0.75 4.34 4.22 1i5iA1 ARG 142 HB2 0.06 -0.03 0.11 -0.04 1.90 2.00 1i5iA1 ARG 142 HB3 -0.29 0.00 0.11 -0.04 1.80 1.57 1i5iA1 ARG 142 HG2 0.08 -0.04 0.10 -0.04 1.67 1.77 1i5iA1 ARG 142 HG3 0.10 -0.03 0.11 -0.04 1.67 1.81 1i5iA1 ARG 142 HD2 -0.04 0.00 0.05 -0.04 3.22 3.20 1i5iA1 ARG 142 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 1i5iA1 GLN 143 H -0.29 0.19 0.30 -0.55 8.47 8.11 1i5iA1 GLN 143 HA -0.37 0.33 0.96 -0.75 4.36 4.52 1i5iA1 GLN 143 HB2 -0.20 0.05 -0.05 -0.04 2.15 1.91 1i5iA1 GLN 143 HB3 -0.36 -0.06 -0.06 -0.04 2.02 1.49 1i5iA1 GLN 143 HG2 0.01 0.04 -0.19 -0.04 2.40 2.22 1i5iA1 GLN 143 HG3 0.04 0.02 0.11 -0.04 2.39 2.53 1i5iA1 GLN 143 HE21 0.36 0.04 0.07 -0.04 6.97 7.40 1i5iA1 GLN 143 HE22 0.32 0.06 0.06 -0.04 7.69 8.09 1i5iA1 TYR 144 H -0.18 0.55 0.27 -0.55 8.29 8.38 1i5iA1 TYR 144 HA 0.01 0.15 0.87 -0.75 4.56 4.83 1i5iA1 TYR 144 HB2 -0.08 -0.12 0.05 -0.04 3.06 2.86 1i5iA1 TYR 144 HB3 0.17 0.25 0.01 -0.04 2.98 3.37 1i5iA1 TYR 144 HD2 0.10 0.08 -0.12 -0.04 7.15 7.18 1i5iA1 TYR 144 HE2 0.08 0.06 -0.15 -0.04 6.85 6.80 1i5iA1 LEU 145 H 0.11 0.19 0.08 -0.55 8.37 8.21 1i5iA1 LEU 145 HA -0.03 0.12 0.68 -0.75 4.35 4.36 1i5iA1 LEU 145 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 1i5iA1 LEU 145 HB3 0.16 0.03 0.08 -0.04 1.64 1.87 1i5iA1 LEU 145 HG 0.08 0.01 -0.40 -0.04 1.64 1.28 1i5iA1 LEU 145 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1i5iA1 LEU 145 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.82 1i5iA1 LEU 146 H 0.00 0.85 0.35 -0.55 8.37 9.02 1i5iA1 LEU 146 HA -0.03 0.18 0.90 -0.75 4.35 4.64 1i5iA1 LEU 146 HB2 -0.01 -0.13 0.08 -0.04 1.64 1.54 1i5iA1 LEU 146 HB3 -0.28 0.04 -0.09 -0.04 1.64 1.27 1i5iA1 LEU 146 HG -0.24 0.05 -0.22 -0.04 1.64 1.20 1i5iA1 LEU 146 HD13 -0.47 -0.03 -0.21 -0.04 0.93 0.18 1i5iA1 LEU 146 HD23 -0.72 0.03 -0.20 -0.04 0.89 -0.04 1i5iA1 ARG 147 H 0.26 0.20 0.02 -0.55 8.46 8.39 1i5iA1 ARG 147 HA 0.13 0.14 0.86 -0.75 4.34 4.72 1i5iA1 ARG 147 HB2 0.14 0.01 0.01 -0.04 1.90 2.03 1i5iA1 ARG 147 HB3 0.08 0.06 0.06 -0.04 1.80 1.96 1i5iA1 ARG 147 HG2 0.06 -0.00 -0.07 -0.04 1.67 1.61 1i5iA1 ARG 147 HG3 0.10 -0.06 -0.22 -0.04 1.67 1.45 1i5iA1 ARG 147 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1i5iA1 ARG 147 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.08 1i5iA1 PRO 148 HA 0.13 0.11 0.29 -0.51 4.44 4.46 1i5iA1 PRO 148 HB2 0.04 -0.05 -0.01 -0.04 2.28 2.22 1i5iA1 PRO 148 HB3 0.03 0.12 -0.09 -0.04 2.02 2.05 1i5iA1 PRO 148 HG2 -0.00 -0.03 -0.02 -0.04 2.03 1.93 1i5iA1 PRO 148 HG3 0.01 0.09 -0.16 -0.04 2.03 1.93 1i5iA1 PRO 148 HD2 0.05 0.05 0.11 -0.04 3.68 3.85 1i5iA1 PRO 148 HD3 0.08 0.13 0.01 -0.04 3.65 3.83 1i5iA1 GLY 149 H 0.13 0.67 0.40 -0.55 8.43 9.08 1i5iA1 GLY 149 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 1i5iA1 GLY 149 HA3 -0.03 0.18 0.70 -0.51 4.01 4.35 1i5iA1 GLU 150 H -0.10 0.17 0.18 -0.55 8.60 8.31 1i5iA1 GLU 150 HA 0.30 0.13 0.83 -0.75 4.29 4.80 1i5iA1 GLU 150 HB2 -0.06 0.00 0.13 -0.04 2.09 2.12 1i5iA1 GLU 150 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.93 1i5iA1 GLU 150 HG2 0.23 0.03 -0.13 -0.04 2.34 2.43 1i5iA1 GLU 150 HG3 0.05 0.00 0.01 -0.04 2.34 2.36 1i5iA1 TYR 151 H 0.52 0.55 0.23 -0.55 8.29 9.04 1i5iA1 TYR 151 HA 0.12 0.13 0.82 -0.75 4.56 4.88 1i5iA1 TYR 151 HB2 0.41 0.01 0.21 -0.04 3.06 3.66 1i5iA1 TYR 151 HB3 0.58 -0.03 0.01 -0.04 2.98 3.49 1i5iA1 TYR 151 HD2 0.24 -0.03 -0.30 -0.04 7.15 7.01 1i5iA1 TYR 151 HE2 0.13 0.15 -0.11 -0.04 6.85 6.97 1i5iA1 ARG 152 H -0.04 0.26 0.01 -0.55 8.46 8.14 1i5iA1 ARG 152 HA -0.12 0.03 0.39 -0.75 4.34 3.88 1i5iA1 ARG 152 HB2 -0.15 0.05 0.07 -0.04 1.90 1.82 1i5iA1 ARG 152 HB3 -0.21 -0.03 0.17 -0.04 1.80 1.69 1i5iA1 ARG 152 HG2 -0.38 -0.06 -0.06 -0.04 1.67 1.12 1i5iA1 ARG 152 HG3 -0.24 0.07 0.01 -0.04 1.67 1.47 1i5iA1 ARG 152 HD2 -0.32 0.04 0.00 -0.04 3.22 2.90 1i5iA1 ARG 152 HD3 -0.62 -0.07 0.00 -0.04 3.22 2.48 1i5iA1 ARG 153 H -0.00 0.19 -0.34 -0.55 8.46 7.75 1i5iA1 ARG 153 HA 0.00 0.44 0.56 -0.75 4.34 4.59 1i5iA1 ARG 153 HB2 -0.34 -0.13 0.04 -0.04 1.90 1.43 1i5iA1 ARG 153 HB3 -0.10 0.14 0.20 -0.04 1.80 2.00 1i5iA1 ARG 153 HG2 -0.13 -0.09 -0.47 -0.04 1.67 0.94 1i5iA1 ARG 153 HG3 -0.22 -0.06 -0.07 -0.04 1.67 1.27 1i5iA1 ARG 153 HD2 -0.16 0.03 -0.03 -0.04 3.22 3.02 1i5iA1 ARG 153 HD3 -0.13 0.04 -0.07 -0.04 3.22 3.01 1i5iA1 TYR 154 H -0.15 0.24 0.08 -0.55 8.29 7.90 1i5iA1 TYR 154 HA -3.37 0.11 0.21 -0.75 4.56 0.76 1i5iA1 TYR 154 HB2 -0.74 0.15 -0.10 -0.04 3.06 2.34 1i5iA1 TYR 154 HB3 -0.42 0.09 0.03 -0.04 2.98 2.64 1i5iA1 TYR 154 HD2 -0.26 0.02 -0.32 -0.04 7.15 6.55 1i5iA1 TYR 154 HE2 -0.08 0.06 -0.28 -0.04 6.85 6.51 1i5iA1 LEU 155 H -1.11 0.03 -0.41 -0.55 8.37 6.34 1i5iA1 LEU 155 HA -0.59 0.24 0.30 -0.75 4.35 3.54 1i5iA1 LEU 155 HB2 -0.56 -0.09 -0.01 -0.04 1.64 0.94 1i5iA1 LEU 155 HB3 -0.34 0.05 -0.08 -0.04 1.64 1.24 1i5iA1 LEU 155 HG -0.99 -0.03 -0.03 -0.04 1.64 0.54 1i5iA1 LEU 155 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.57 1i5iA1 LEU 155 HD23 -0.21 0.04 0.02 -0.04 0.89 0.69 1i5iA1 ASP 156 H -0.44 0.48 -0.43 -0.55 8.40 7.45 1i5iA1 ASP 156 HA -0.09 0.09 0.38 -0.75 4.63 4.26 1i5iA1 ASP 156 HB2 0.04 0.16 0.14 -0.04 2.71 3.01 1i5iA1 ASP 156 HB3 0.11 0.09 0.10 -0.04 2.70 2.96 1i5iA1 TRP 157 H -0.52 0.39 -0.25 -0.55 7.97 7.03 1i5iA1 TRP 157 HA 0.19 0.27 0.91 -0.75 4.62 5.24 1i5iA1 TRP 157 HB2 -0.11 0.04 0.05 -0.04 3.23 3.17 1i5iA1 TRP 157 HB3 -0.21 -0.04 -0.08 -0.04 3.23 2.86 1i5iA1 TRP 157 HD1 -0.67 -0.01 -0.19 -0.04 7.22 6.31 1i5iA1 TRP 157 HE1 -0.29 0.04 -0.08 -0.04 10.20 9.83 1i5iA1 TRP 157 HE3 -0.02 -0.01 -0.14 -0.04 7.59 7.38 1i5iA1 TRP 157 HZ2 -0.07 0.08 -0.05 -0.04 7.44 7.36 1i5iA1 TRP 157 HZ3 0.08 -0.05 -0.29 -0.04 7.13 6.83 1i5iA1 TRP 157 HH2 0.00 0.09 -0.31 -0.04 7.19 6.94 1i5iA1 GLY 158 H -0.13 0.28 -0.44 -0.55 8.43 7.59 1i5iA1 GLY 158 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 1i5iA1 GLY 158 HA3 0.14 0.06 0.30 -0.51 4.01 4.01 1i5iA1 ALA 159 H -0.51 0.17 -0.19 -0.55 8.40 7.33 1i5iA1 ALA 159 HA -0.16 0.15 0.64 -0.75 4.34 4.22 1i5iA1 ALA 159 HB3 -0.45 -0.02 0.00 -0.04 1.41 0.91 1i5iA1 MET 160 H 0.05 0.11 0.17 -0.55 8.47 8.25 1i5iA1 MET 160 HA 0.11 0.19 0.70 -0.75 4.52 4.77 1i5iA1 ASN 161 H -0.09 0.19 0.07 -0.55 8.53 8.15 1i5iA1 ASN 161 HA -0.83 0.16 0.50 -0.75 4.76 3.83 1i5iA1 ASN 161 HB2 -0.21 -0.11 0.16 -0.04 2.88 2.67 1i5iA1 ASN 161 HB3 -0.15 0.16 0.02 -0.04 2.79 2.78 1i5iA1 ASN 161 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 1i5iA1 ASN 161 HD22 -0.02 0.06 -0.09 -0.04 7.74 7.65 1i5iA1 ALA 162 H -0.52 0.16 0.11 -0.55 8.40 7.61 1i5iA1 ALA 162 HA -0.15 0.20 0.56 -0.75 4.34 4.20 1i5iA1 ALA 162 HB3 -0.64 0.01 0.01 -0.04 1.41 0.75 1i5iA1 LYS 163 H -0.11 -0.06 -0.34 -0.55 8.42 7.36 1i5iA1 LYS 163 HA -0.02 0.22 0.65 -0.75 4.32 4.42 1i5iA1 LYS 163 HB2 0.02 -0.08 0.11 -0.04 1.87 1.87 1i5iA1 LYS 163 HB3 0.03 0.16 0.06 -0.04 1.79 2.00 1i5iA1 LYS 163 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1i5iA1 LYS 163 HG3 -0.03 -0.10 0.03 -0.04 1.46 1.32 1i5iA1 LYS 163 HD2 0.02 0.09 0.03 -0.04 1.69 1.78 1i5iA1 LYS 163 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1i5iA1 LYS 163 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 1i5iA1 LYS 163 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1i5iA1 VAL 164 H 0.01 0.55 0.24 -0.55 8.24 8.49 1i5iA1 VAL 164 HA 0.04 0.18 0.81 -0.75 4.13 4.41 1i5iA1 VAL 164 HB -0.05 -0.08 -0.08 -0.04 2.12 1.86 1i5iA1 VAL 164 HG13 -0.12 -0.02 -0.27 -0.04 0.97 0.51 1i5iA1 VAL 164 HG23 -0.02 0.04 -0.32 -0.04 0.95 0.61 1i5iA1 GLY 165 H 0.06 0.68 0.00 -0.55 8.43 8.63 1i5iA1 GLY 165 HA2 0.00 0.05 0.51 -0.51 4.01 4.07 1i5iA1 GLY 165 HA3 0.02 -0.13 -0.23 -0.51 4.01 3.15 1i5iA1 SER 166 H 0.07 0.43 0.14 -0.55 8.46 8.56 1i5iA1 SER 166 HA -0.02 0.13 0.67 -0.75 4.49 4.52 1i5iA1 SER 166 HB2 -0.36 0.06 0.11 -0.04 3.95 3.71 1i5iA1 SER 166 HB3 -0.30 0.08 -0.07 -0.04 3.93 3.60 1i5iA1 LEU 167 H 0.15 0.64 0.31 -0.55 8.37 8.92 1i5iA1 LEU 167 HA 0.24 0.30 0.96 -0.75 4.35 5.11 1i5iA1 LEU 167 HB2 0.10 -0.05 0.02 -0.04 1.64 1.67 1i5iA1 LEU 167 HB3 0.23 0.03 -0.13 -0.04 1.64 1.73 1i5iA1 LEU 167 HG -0.08 -0.03 -0.48 -0.04 1.64 1.02 1i5iA1 LEU 167 HD13 -0.32 -0.00 -0.20 -0.04 0.93 0.37 1i5iA1 LEU 167 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.57 1i5iA1 ARG 168 H 0.31 0.55 0.24 -0.55 8.46 9.00 1i5iA1 ARG 168 HA 0.08 0.03 0.91 -0.75 4.34 4.60 1i5iA1 ARG 168 HB2 0.09 -0.02 -0.21 -0.04 1.90 1.72 1i5iA1 ARG 168 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 1i5iA1 ARG 168 HG2 -0.24 0.07 0.01 -0.04 1.67 1.46 1i5iA1 ARG 168 HG3 -0.44 -0.04 -0.01 -0.04 1.67 1.13 1i5iA1 ARG 168 HD2 -0.21 0.01 -0.17 -0.04 3.22 2.81 1i5iA1 ARG 168 HD3 -0.18 0.02 -0.05 -0.04 3.22 2.96 1i5iA1 ARG 169 H -0.43 0.08 0.05 -0.55 8.46 7.61 1i5iA1 ARG 169 HA -1.27 0.15 0.62 -0.75 4.34 3.09 1i5iA1 ARG 169 HB2 -0.96 -0.05 0.04 -0.04 1.90 0.89 1i5iA1 ARG 169 HB3 -2.34 0.11 -0.10 -0.04 1.80 -0.57 1i5iA1 ARG 169 HG2 -2.35 0.07 -0.18 -0.04 1.67 -0.84 1i5iA1 ARG 169 HG3 -1.37 -0.09 -0.27 -0.04 1.67 -0.11 1i5iA1 ARG 169 HD2 -0.75 0.04 -0.04 -0.04 3.22 2.42 1i5iA1 ARG 169 HD3 -0.32 0.12 -0.33 -0.04 3.22 2.64 1i5iA1 VAL 170 H -0.51 0.76 0.30 -0.55 8.24 8.23 1i5iA1 VAL 170 HA -0.33 0.06 0.52 -0.75 4.13 3.62 1i5iA1 VAL 170 HB -0.06 0.01 0.13 -0.04 2.12 2.16 1i5iA1 VAL 170 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.71 1i5iA1 VAL 170 HG23 -0.32 -0.01 -0.33 -0.04 0.95 0.25 1i5iA1 MET 171 H -0.20 0.36 0.20 -0.55 8.47 8.28 1i5iA1 MET 171 HA -0.02 0.10 0.88 -0.75 4.52 4.73 1i5iA1 MET 171 HB2 -0.24 0.00 0.04 -0.04 2.15 1.90 1i5iA1 MET 171 HB3 -0.11 0.16 0.02 -0.04 2.03 2.07 1i5iA1 MET 171 HG2 0.05 0.02 0.06 -0.04 2.63 2.72 1i5iA1 MET 171 HG3 -0.48 -0.01 -0.33 -0.04 2.56 1.70 1i5iA1 MET 171 HE3 -0.26 0.01 -0.00 -0.04 2.10 1.81 1i5iA1 ASP 172 H -0.02 0.09 0.12 -0.55 8.40 8.04 1i5iA1 ASP 172 HA -0.17 0.13 0.58 -0.75 4.63 4.42 1i5iA1 ASP 172 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1i5iA1 ASP 172 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 1i5iA1 PHE 173 H 0.03 0.11 0.05 -0.55 8.34 7.98 1i5iA1 PHE 173 HA 0.00 0.15 0.18 -0.75 4.62 4.20 1i5iA1 PHE 173 HB2 0.00 -0.01 0.10 -0.04 3.15 3.21 1i5iA1 PHE 173 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 1i5iA1 PHE 173 HD2 0.01 -0.02 0.04 -0.04 7.28 7.26 1i5iA1 PHE 173 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1i5iA1 PHE 173 HZ 0.00 0.06 -0.00 -0.04 7.32 7.34